期刊信息
- 刊名： 河北师范大学学报（自然科学版）Journal of Hebei Normal University (Natural Science)
- 主办： 河北师范大学
- ISSN： 1000-5854
- CN： 13-1061/N
- 中国科技核心期刊
- 中国期刊方阵入选期刊
- 中国高校优秀科技期刊
- 华北优秀期刊
- 河北省优秀科技期刊
甲醇气相脱水合成二甲醚反应机理的研究
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1. 邯郸学院化学系, 河北邯郸 056002;
2. 河北师范大学计算量子化学研究所, 河北石家庄 050016 -
DOI：
Studies on the Reaction Mechanism of Methanol Dehydration to Dimethyl Ether
摘要/Abstract
采用B3LYP,MP2方法在6-311++G(2df,pd)水平上,研究了酸性催化剂条件下甲醇气相脱水合成二甲醚反应的微观机理,找到了可能的反应通道,并得到了各反应通道的反应物、中间体、过渡态和产物的优化构型、谐振频率,解释了Highfield等的实验结论.从键长和能量的变化角度,讨论了化学反应过程中化学键的变化规律,以及反应过程的难易程度,为实验研究二甲醚反应提供理论依据.
The reaction mechanism of methanol dehydration to dimethyl ether was investigated by using B3LYP and MP2 methods with the 6-311++G(2df,pd) basis sets,and reaction channels were found.Geometries of the reactants,intermediates,transition states and products were optimized and IRC calculations were carried out.The calculated results successfully explained the conclusion of Highfield's experimental study.From the view of bond length and energy analysis,the changes of chemical bonds in the reactions were discussed,which would be helpful for the experimental research of the synthetic dimethyl ether chemistry.